From a5bc45be3baa232bc9dca6e25ba0796c8f720fb0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Thu, 3 Oct 2024 16:32:29 +0200 Subject: [PATCH] next try --- tests/convert.py | 16 ++++++++-------- tests/test_pyiron_atomistics_live.py | 2 +- 2 files changed, 9 insertions(+), 9 deletions(-) diff --git a/tests/convert.py b/tests/convert.py index 6922472..f9fdf28 100644 --- a/tests/convert.py +++ b/tests/convert.py @@ -146,16 +146,16 @@ def convert_sphinx_job_dict(job_dict: dict) -> SphinxJob: ric_qn=None, eval_forces=SphinxEvalForces(file=sphinx_input_parameter_dict["sphinx"]["main"]["evalForces"]["file"]), scf_diag=ScfDiag( - rho_mixing=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["rhoMixing"], - spin_mixing=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["spinMixing"], - delta_energy=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["dEnergy"], - max_steps=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["maxSteps"], + rho_mixing=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["rhoMixing"], + spin_mixing=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["spinMixing"], + delta_energy=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["dEnergy"], + max_steps=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["maxSteps"], preconditioner=SphinxPreConditioner( - type=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["preconditioner"]["type"], - scaling=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["preconditioner"]["scaling"], - spin_scaling=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"]["preconditioner"]["spinScaling"], + type=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["preconditioner"]["type"], + scaling=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["preconditioner"]["scaling"], + spin_scaling=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["preconditioner"]["spinScaling"], ), - block_ccg={}, + block_ccg=sphinx_input_parameter_dict["sphinx"]["main"]["scfDiag"][0]["blockCCG"], ), ) return SphinxJob( diff --git a/tests/test_pyiron_atomistics_live.py b/tests/test_pyiron_atomistics_live.py index 74a6219..5495a53 100644 --- a/tests/test_pyiron_atomistics_live.py +++ b/tests/test_pyiron_atomistics_live.py @@ -46,7 +46,7 @@ def test_sphinx_calc_minimize(self): slash='ignore', ) job_sphinx = convert_sphinx_job_dict(job_dict[job.job_name]) - self.assertEqual(job_sphinx.calculation_output.generic.energy_tot[-1], 228.78315943905295 * ureg.eV) + self.assertEqual(job_sphinx.calculation_output.generic.energy_tot[-1], -228.78315943905295 * ureg.eV) def test_sphinx_calc_static(self): ureg = UnitRegistry()